MMsINC Database Search


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MMsINC code: MMs02138859

Type: Neutral
Formula: C₁₄H₁₂Cl₂N₃S+

SMILES:

Clc1ccc(Cl)cc1NC(=S)NC(=[NH2+])c1ccccc1

InChI:

InChI=1/C14H11Cl2N3S/c15-10-6-7-11(16)12(8-10)18-14(20)19-13(17)9-4-2-1-3-5-9/h1-8H,(H3,17,18,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2888 kcal/mol

Physical Properties
Molecular Weight: 325.243 g/mol	logS: -6.46331	SlogP: 2.4857	Reactive groups: 0

Topological Properties
Globularity: 0.0473773	Sterimol/B1: 3.36167	Sterimol/B2: 3.44486	Sterimol/B3: 3.53694
Sterimol/B4: 6.27347	Sterimol/L: 16.0318

Surface and Volume Properties
Accessible surface: 547.852	Positive charged surface: 225.261	Negative charged surface: 322.591	Volume: 283.375
Hydrophobic surface: 428.624	Hydrophilic surface: 119.228

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02138860
MAYBRIDGE-ZINC00138497